2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide

C30H53F2N7O3 — CID 138645451

IUPAC2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
SMILESCCCCCCC1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N1
InChIInChI=1S/C30H53F2N7O3/c1-3-4-5-6-7-23-16-22(31)17-35-20(2)26(28(33)36-23)29(40)37-25-19-34-18-24(32)27(25)38-10-8-21(9-11-38)30(41)39-12-14-42-15-13-39/h21-28,34,36H,3-19,33H2,1-2H3,(H,37,40)/b35-20-
InChIKeyTUNZBKUVOWTQBF-OJYCWLPVSA-N
MW597.80 g/mol
LogP1.38
Rot. Bonds9

About 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide

2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide (PubChem CID 138645451) has the molecular formula C30H53F2N7O3 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
PubChem CID138645451
Molecular FormulaC30H53F2N7O3
Molecular Weight597.80 g/mol
Exact Mass597.42
IUPAC Name2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
SMILESCCCCCCC1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N1
InChIInChI=1S/C30H53F2N7O3/c1-3-4-5-6-7-23-16-22(31)17-35-20(2)26(28(33)36-23)29(40)37-25-19-34-18-24(32)27(25)38-10-8-21(9-11-38)30(41)39-12-14-42-15-13-39/h21-28,34,36H,3-19,33H2,1-2H3,(H,37,40)/b35-20-
InChIKeyTUNZBKUVOWTQBF-OJYCWLPVSA-N
XLogP1.38
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.80
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide (CID 138645451) is 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide.
What is the SMILES notation for 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The canonical SMILES for 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide is CCCCCCC1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N1.
What is the InChIKey of 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The InChIKey is TUNZBKUVOWTQBF-OJYCWLPVSA-N. The full InChI is InChI=1S/C30H53F2N7O3/c1-3-4-5-6-7-23-16-22(31)17-35-20(2)26(28(33)36-23)29(40)37-25-19-34-18-24(32)27(25)38-10-8-21(9-11-38)30(41)39-12-14-42-15-13-39/h21-28,34,36H,3-19,33H2,1-2H3,(H,37,40)/b35-20-.
What are the key properties of 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide has a molecular weight of 597.80 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide is sourced from PubChem (CID 138645451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).